N-cyclohexyl-3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzamide;3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzoic acid

C36H35NO9 — CID 74983308

IUPACN-cyclohexyl-3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzamide;3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzoic acid
SMILESCOc1cc(-c2cccc(C(=O)NC3CCCCC3)c2)cc(C=O)c1O.COc1cc(-c2cccc(C(=O)O)c2)cc(C=O)c1O
InChIInChI=1S/C21H23NO4.C15H12O5/c1-26-19-12-16(11-17(13-23)20(19)24)14-6-5-7-15(10-14)21(25)22-18-8-3-2-4-9-18;1-20-13-7-11(6-12(8-16)14(13)17)9-3-2-4-10(5-9)15(18)19/h5-7,10-13,18,24H,2-4,8-9H2,1H3,(H,22,25);2-8,17H,1H3,(H,18,19)
InChIKeyDQKCTQZPVWGBBZ-UHFFFAOYSA-N
MW625.67 g/mol
LogP6.52
Rot. Bonds9

About N-cyclohexyl-3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzamide;3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzoic acid

N-cyclohexyl-3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzamide;3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzoic acid (PubChem CID 74983308) has the molecular formula C36H35NO9 and a molecular weight of 625.67 g/mol. Its IUPAC name is N-cyclohexyl-3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzamide;3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzoic acid.

Molecular Properties

Compound NameN-cyclohexyl-3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzamide;3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzoic acid
PubChem CID74983308
Molecular FormulaC36H35NO9
Molecular Weight625.67 g/mol
Exact Mass625.23
IUPAC NameN-cyclohexyl-3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzamide;3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzoic acid
SMILESCOc1cc(-c2cccc(C(=O)NC3CCCCC3)c2)cc(C=O)c1O.COc1cc(-c2cccc(C(=O)O)c2)cc(C=O)c1O
InChIInChI=1S/C21H23NO4.C15H12O5/c1-26-19-12-16(11-17(13-23)20(19)24)14-6-5-7-15(10-14)21(25)22-18-8-3-2-4-9-18;1-20-13-7-11(6-12(8-16)14(13)17)9-3-2-4-10(5-9)15(18)19/h5-7,10-13,18,24H,2-4,8-9H2,1H3,(H,22,25);2-8,17H,1H3,(H,18,19)
InChIKeyDQKCTQZPVWGBBZ-UHFFFAOYSA-N
XLogP6.52
TPSA159.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.67
LogP ≤ 56.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzamide
CID 25160986
methyl 3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzoate
CID 59599794
N-cyclohexyl-3-hydroxy-4-methoxybenzamide
CID 79600190
N-cyclohexyl-3,4-dimethoxybenzamide;hydrochloride
CID 67897205
3-N-tert-butyl-1-N-cycloheptylbenzene-1,3-dicarboxamide
CID 109055977
N-cyclohexyl-3-(methoxyamino)benzamide
CID 142229646
N-cyclopentyl-3-[2-(methylamino)-4-pyridinyl]benzamide
CID 123855665
3-N-cyclohexyl-1-N-(2,4-dimethoxyphenyl)benzene-1,3-dicarboxamide
CID 109052232
1-N-cyclohexyl-3-N-propan-2-ylbenzene-1,3-dicarboxamide
CID 109050479
N-cyclooctyl-3-methylbenzamide
CID 966011
3-(3-methoxy-4-methylphenyl)benzoic acid
CID 53216637
N-cyclooctyl-3,4,5-trimethoxybenzamide
CID 679003

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzamide;3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzoic acid?
The IUPAC name of N-cyclohexyl-3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzamide;3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzoic acid (CID 74983308) is N-cyclohexyl-3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzamide;3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzoic acid.
What is the SMILES notation for N-cyclohexyl-3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzamide;3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzoic acid?
The canonical SMILES for N-cyclohexyl-3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzamide;3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzoic acid is COc1cc(-c2cccc(C(=O)NC3CCCCC3)c2)cc(C=O)c1O.COc1cc(-c2cccc(C(=O)O)c2)cc(C=O)c1O.
What is the InChIKey of N-cyclohexyl-3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzamide;3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzoic acid?
The InChIKey is DQKCTQZPVWGBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4.C15H12O5/c1-26-19-12-16(11-17(13-23)20(19)24)14-6-5-7-15(10-14)21(25)22-18-8-3-2-4-9-18;1-20-13-7-11(6-12(8-16)14(13)17)9-3-2-4-10(5-9)15(18)19/h5-7,10-13,18,24H,2-4,8-9H2,1H3,(H,22,25);2-8,17H,1H3,(H,18,19).
What are the key properties of N-cyclohexyl-3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzamide;3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzoic acid?
N-cyclohexyl-3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzamide;3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzoic acid has a molecular weight of 625.67 g/mol, XLogP of 6.52, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzamide;3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzoic acid is sourced from PubChem (CID 74983308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).